LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  2 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

comm_style      tiled

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes
fix             p all property/atom d_WEIGHT
fix             0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
compute         p all property/atom d_WEIGHT
variable        maximb equal f_0[1]
variable        iter   equal f_0[2]
variable        prev   equal f_0[3]
variable        final  equal f_0

#fix            3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix             1 all nve

#dump           id all atom 50 dump.melt
#dump           id all custom 50 dump.lammpstrj id type x y z c_p

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50

run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
Loop time of 0.963489 on 2 procs for 250 steps with 4000 atoms

Performance: 112092.660 tau/day, 259.474 timesteps/s, 1.038 Matom-step/s
97.7% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.64566    | 0.66162    | 0.67758    |   2.0 | 68.67
Neigh   | 0.23969    | 0.24019    | 0.24069    |   0.1 | 24.93
Comm    | 0.037375   | 0.052867   | 0.068358   |   6.7 |  5.49
Output  | 0.0001635  | 0.00017861 | 0.00019372 |   0.0 |  0.02
Modify  | 0.0055964  | 0.0056409  | 0.0056853  |   0.1 |  0.59
Other   |            | 0.002991   |            |       |  0.31

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:        10412.5 ave       10414 max       10411 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298332 ave      299797 max      296867 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 25
Dangerous builds = 0
run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.933 | 4.933 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
       300   0.55111476    -6.2727642      0             -5.4462987     -2.0384873      4738.2137    
       350   0.55211503    -6.274054       0             -5.4460885     -2.0116976      4738.2137    
       400   0.54638463    -6.2661715      0             -5.4467995     -1.992248       4738.2137    
       450   0.55885307    -6.2852263      0             -5.4471563     -2.0669747      4738.2137    
       500   0.54587069    -6.2662849      0             -5.4476836     -2.0078802      4738.2137    
Loop time of 0.986357 on 2 procs for 250 steps with 4000 atoms

Performance: 109493.776 tau/day, 253.458 timesteps/s, 1.014 Matom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.68342    | 0.68352    | 0.68362    |   0.0 | 69.30
Neigh   | 0.25726    | 0.25795    | 0.25864    |   0.1 | 26.15
Comm    | 0.035415   | 0.036212   | 0.037009   |   0.4 |  3.67
Output  | 0.00016727 | 0.00018288 | 0.00019849 |   0.0 |  0.02
Modify  | 0.0054242  | 0.005429   | 0.0054338  |   0.0 |  0.55
Other   |            | 0.003066   |            |       |  0.31

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:        10466.5 ave       10470 max       10463 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298070 ave      349236 max      246903 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596139
Ave neighs/atom = 149.03475
Neighbor list builds = 26
Dangerous builds = 0

Total wall time: 0:00:02
